CID 12094

4-nitrobenzyl acetate

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
InChIKey
QNXQLPUEZYZYFC-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

263
Patents

195.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.2
[M+Na]+ 218.04238 150.9
[M+NH4]+ 213.08698 145.7
[M+K]+ 234.01632 148.3
[M-H]- 194.04588 140.6
[M+Na-2H]- 216.02783 144.2
[M]+ 195.05261 140.5
[M]- 195.05371 140.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe